N-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine

C14H18N2O2S — CID 137262111

IUPACN-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESC=CCCCC(C)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H18N2O2S/c1-3-4-5-8-11(2)15-14-12-9-6-7-10-13(12)19(17,18)16-14/h3,6-7,9-11H,1,4-5,8H2,2H3,(H,15,16)
InChIKeyDZGNULNSXMNGFR-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.47
Rot. Bonds5

About N-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine

N-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine (PubChem CID 137262111) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is N-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine.

Molecular Properties

Compound NameN-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine
PubChem CID137262111
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC NameN-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine
SMILESC=CCCCC(C)/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C14H18N2O2S/c1-3-4-5-8-11(2)15-14-12-9-6-7-10-13(12)19(17,18)16-14/h3,6-7,9-11H,1,4-5,8H2,2H3,(H,15,16)
InChIKeyDZGNULNSXMNGFR-UHFFFAOYSA-N
XLogP2.47
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,1-dioxo-N-pentan-2-yl-1,2-benzothiazol-3-imine
CID 135907448
N-(4-bromopentan-2-yl)-1,1-dioxo-1,2-benzothiazol-3-imine
CID 136755489
1,1-dioxo-N-(1-phenylethyl)-1,2-benzothiazol-3-imine
CID 135440745
1,1-dioxo-N-[(1R)-1-(4-phenylphenyl)ethyl]-1,2-benzothiazol-3-imine
CID 135925710
(2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanoic acid
CID 135794825
(2R)-2-[2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoylamino]propanoic acid
CID 136942129
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N,N,2,2-tetramethylbutan-1-amine
CID 137271886
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[1-(ethylamino)-1-oxopropan-2-yl]hexanamide
CID 135908790
4-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoylamino]-4-methylpentanoic acid
CID 137010233
N-(3-amino-4-methylpentyl)-3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-methylbutanamide;hydrochloride
CID 137094638
1,1-dioxo-N-propyl-1,2-benzothiazol-3-imine
CID 135452609
cyanomethyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-4-methylsulfanylbutanoate
CID 135736574

Frequently Asked Questions

What is the IUPAC name of N-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine?
The IUPAC name of N-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine (CID 137262111) is N-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine.
What is the SMILES notation for N-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine?
The canonical SMILES for N-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine is C=CCCCC(C)/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of N-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine?
The InChIKey is DZGNULNSXMNGFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-3-4-5-8-11(2)15-14-12-9-6-7-10-13(12)19(17,18)16-14/h3,6-7,9-11H,1,4-5,8H2,2H3,(H,15,16).
What are the key properties of N-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine?
N-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine has a molecular weight of 278.38 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hept-6-en-2-yl-1,1-dioxo-1,2-benzothiazol-3-imine is sourced from PubChem (CID 137262111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).